Paper Info
Title
Extracting Information from Flexible Receptor-Flexible Ligand Docking Experiments
Abstract
Recent progress in structural biology and bioinformatics contributed to the increased amount of data that need to be stored and analyzed. Advances in data mining research have allowed the development of efficient methods to find interesting patterns in large databases. In this context, this work proposes a method to automatically extract detailed information from molecular docking experiments. Completely flexible molecular docking studies (including ligand and receptor explicit flexibilities) of the InhA enzyme from Mycobacterium tuberculosisin complex with NADH were performed with AutoDock3.05 using receptor snapshots generated by nanosecond molecular dynamics simulations. To analyze the results we applied our data mining method which was capable of identifying important information about intermolecular interactions and association rules. The method allowed a fast and concise analysis which led to identification of relevant residues and conformations essential to ligand binding.
Year
DOI
Venue
2008
10.1007/978-3-540-85557-6_10
BSB
Keywords
Field
DocType
nanosecond molecular dynamics simulation,detailed information,data mining research,extracting information,data mining method,flexible receptor-flexible ligand,receptor explicit flexibility,molecular docking experiment,flexible molecular docking study,efficient method,docking experiments,receptor snapshot,important information,enzyme,structural biology,ligand binding,molecular docking,association rule,data mining
Docking (molecular),Lead Finder,Ligand (biochemistry),Searching the conformational space for docking,Structural biology,Docking (dog),Protein–ligand docking,Chemistry,Bioinformatics,AutoDock
Conference
Volume
ISSN
Citations 
5167
0302-9743
3
PageRank 
References 
Authors
0.50
8
5
Name
Order
Citations
PageRank
K. S. Machado1429.14
Evelyn K. Schroeder230.50
Duncan Dubugras Alcoba Ruiz314615.54
Ana Wink430.50
Osmar Norberto de Souza57710.95